methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate

C21H38O6 — CID 10500376

IUPACmethyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C[C@@H]1O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O[C@@H]1CO)OC(C)(C)C
InChIInChI=1S/C21H38O6/c1-13(2)15-9-8-14(3)11-21(15)26-16(18(12-22)27-21)10-17(19(23)24-7)25-20(4,5)6/h13-18,22H,8-12H2,1-7H3/t14-,15+,16+,17-,18-,21+/m1/s1
InChIKeyYDARFNXTDWMOLG-TUYFDIECSA-N
MW386.53 g/mol
LogP3.30
Rot. Bonds6

About methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 10500376) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID10500376
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Namemethyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C[C@@H]1O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O[C@@H]1CO)OC(C)(C)C
InChIInChI=1S/C21H38O6/c1-13(2)15-9-8-14(3)11-21(15)26-16(18(12-22)27-21)10-17(19(23)24-7)25-20(4,5)6/h13-18,22H,8-12H2,1-7H3/t14-,15+,16+,17-,18-,21+/m1/s1
InChIKeyYDARFNXTDWMOLG-TUYFDIECSA-N
XLogP3.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate (CID 10500376) is methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@@H](C[C@@H]1O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O[C@@H]1CO)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is YDARFNXTDWMOLG-TUYFDIECSA-N. The full InChI is InChI=1S/C21H38O6/c1-13(2)15-9-8-14(3)11-21(15)26-16(18(12-22)27-21)10-17(19(23)24-7)25-20(4,5)6/h13-18,22H,8-12H2,1-7H3/t14-,15+,16+,17-,18-,21+/m1/s1.
What are the key properties of methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 386.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2S,3R,5S,6S,9R)-3-(hydroxymethyl)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 10500376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).